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Hexaethyl tetraphosphate

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Hexaethyl tetraphosphate
IUPAC Name: diethoxyphosphoryl [diethoxyphosphoryloxy(ethoxy)phosphoryl] ethyl phosphate
Molecular Formula: C12H30O13P4
SMILES: CCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OCC
Inchi: 1S/C12H30O13P4/c1-7-17-26(13,18-8-2)23-28(15,21-11-5)25-29(16,22-12-6)24-27(14,19-9-3)20-10-4/h7-12H2,1-6H3
Inchi Key: DAJYZXUXDOSMCG-UHFFFAOYSA-N
Cas No: 757-58-4

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 2
Veber Violations 2
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 12960
Zinc: ZINC31483736
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 506.25
Mass (g/mol) 506.064
Molar Refractivity 104.22
Net Charge
HBD
HBA 13
Rt Bonds 18
Rings
TPSA 190.59
Hetero Atoms 17
Heavy Atoms 29
Aromatic Heavy Atoms 0
Melting Point (°C) -40
Boiling Point (°C@760.00mm Hg) 290.04
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 5.688
iLOGP 4.83
XLOGP3 0.04
WLOGP 5.69
MLOGP -0.23
ESOL Log S -1.82
ESOL Solubility (mg/ml) 7.73
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -3.60
Ali Solubility (mg/ml) 0.13
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.18
Silicos-IT Solubility (mg/ml) 3.32
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.36
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.704
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.999
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0